ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

C13H17NO3S2 — CID 2778882

IUPACethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CCCC2=NOC
InChIInChI=1S/C13H17NO3S2/c1-4-17-12(15)11-8-6-5-7-9(14-16-2)10(8)13(18-3)19-11/h4-7H2,1-3H3
InChIKeyZCFWTKKNQLHEQX-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.33
Rot. Bonds4

About ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 2778882) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID2778882
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Nameethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CCCC2=NOC
InChIInChI=1S/C13H17NO3S2/c1-4-17-12(15)11-8-6-5-7-9(14-16-2)10(8)13(18-3)19-11/h4-7H2,1-3H3
InChIKeyZCFWTKKNQLHEQX-UHFFFAOYSA-N
XLogP3.33
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 15885619
ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
CID 3808655
ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 2778758
ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 59088931
ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate
CID 70033765
ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate
CID 126604691
ethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 171457453
methyl 4-acetyloxyimino-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 2820148
diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
CID 101083884
ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate
CID 143914737
ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 171457450
ethyl 7-[(E)-methoxyiminomethyl]-6-methyl-2-methylsulfanylpyrazolo[5,1-b][1,3]thiazole-3-carboxylate
CID 10519267

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 2778882) is ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SC)c2c1CCCC2=NOC.
What is the InChIKey of ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is ZCFWTKKNQLHEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-4-17-12(15)11-8-6-5-7-9(14-16-2)10(8)13(18-3)19-11/h4-7H2,1-3H3.
What are the key properties of ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 299.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2778882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).